ethyl 5-hydroxy-2,2-dimethyl-3-oxopentanoate

• ChemBase ID: 309123
• Molecular Formular: C9H16O4
• Molecular Mass: 188.22094
• Monoisotopic Mass: 188.10485899
• SMILES: C(C(=O)OCC)(C(=O)CCO)(C)C
• Canonical SMILES: OCCC(=O)C(C(=O)OCC)(C)C
• InChI: InChI=1S/C9H16O4/c1-4-13-8(12)9(2,3)7(11)5-6-10/h10H,4-6H2,1-3H3
• InChIKey: GVXALQXDPGTDNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-hydroxy-2,2-dimethyl-3-oxopentanoate
• IUPAC Traditional name: ethyl 5-hydroxy-2,2-dimethyl-3-oxopentanoate
• Synonyms: ethyl 5-hydroxy-2,2-dimethyl-3-oxopentanoate

Database IDs

• CAS Number: 84752-35-2
• MDL Number: MFCD14702878

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0199755
• LogD (pH = 7.4): 1.0199755
• Log P: 1.0199755
• Molar Refractivity: 47.5337 cm^3
• Polarizability: 18.825417 Å^3
• Polar Surface Area: 63.6 Å^2